The Quantum and Reduced Density Gradient Investigation of Drug Adsorption on the Surface AlN Nanocluster

Since after discovery and synthesis carbon nanotube and other Nano materials, manyresearch have been done to find novel materials for making drug nano carrier [1-2]. In the recentyears many theoretical and computational study confirm that the nanotubes, nano plat andnanoculter of various three and five group of table are suitable for making adsorbent and sensorof various hazardous material, environmental pollutions and carrier of drug compound [3-4]. Forthis aims, in this work we decided to investigate the quantum, thermodynamic and reduceddensity gradient parameters of adsorption Fluorouracil drug on the surface of AlN Nano clusterat the various configurations. The different considered models are optimized by cam-B3LYP / 6-31G (p, d) level of theory. From optimized structures the quantum parameters such as gapenergy, global hardness, partial density of states, thermodynamic parameters in gas phase andsolvent phase, and reduced density gradient plots for all systems are calculated and all results areanalyzed at the above level of theory. The calculated results reveal that the adsorption of drug onthe surface of nano cluster in the gas phase is more favorable than water phase (see Fig 1). Onthe other hand the PDOS and RDG results confirm that the density of charge electron is localizedon the surface of nanotube. For this means the electrical properties of drug adsorption system ischange significantly from original state. This results demonstrate that the AlN Nano cluster canbe adsorb of drug and suitable for making carrier of drug in in biological system.

Keywords:

AlN Nano Cluster , Fluorouracil , RDG , Quantum